2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol

C22H19N3OS — CID 21011492

About 2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol

2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol (PubChem CID 21011492) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

• Compound Name: 2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
• PubChem CID: 21011492
• Molecular Formula: C22H19N3OS
• Molecular Weight: 373.48 g/mol
• Exact Mass: 373.12
• IUPAC Name: 2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
• SMILES: Oc1ccccc1Nc1ncnc2scc(-c3ccc4c(c3)CCCC4)c12
• InChI: InChI=1S/C22H19N3OS/c26-19-8-4-3-7-18(19)25-21-20-17(12-27-22(20)24-13-23-21)16-10-9-14-5-1-2-6-15(14)11-16/h3-4,7-13,26H,1-2,5-6H2,(H,23,24,25)
• InChIKey: LJLAUJPFSXFTKV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.48
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?

The IUPAC name of 2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol (CID 21011492) is 2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol.

What is the SMILES notation for 2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?

The canonical SMILES for 2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol is Oc1ccccc1Nc1ncnc2scc(-c3ccc4c(c3)CCCC4)c12.

What is the InChIKey of 2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?

The InChIKey is LJLAUJPFSXFTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c26-19-8-4-3-7-18(19)25-21-20-17(12-27-22(20)24-13-23-21)16-10-9-14-5-1-2-6-15(14)11-16/h3-4,7-13,26H,1-2,5-6H2,(H,23,24,25).

What are the key properties of 2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?

2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 373.48 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 21011492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).